7-Senecioylretronecine

Details

• Internal ID: 1f62567b-6666-453f-8632-ddd16a866fb4
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
• SMILES (Isomeric): CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C
• InChI: InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
• InChI Key: JWVMHVYNWULPCC-DGCLKSJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.70

Synonyms

• JWVMHVYNWULPCC-DGCLKSJQSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%

Plants that contains it

• Alkanna orientalis
• Echium humile
• Pulmonaria obscura
• Senecio cacaliaster
• Senecio caudatus
• Senecio hydrophilus
• Senecio triangularis

Cross-Links

• PubChem: 15286357
• LOTUS: LTS0131226
• wikiData: Q104254574